6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone

C25H25F3N8O2 — CID 139344840

IUPAC6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)c1cc2n(n1)CCOC2
InChIInChI=1S/C25H25F3N8O2/c1-15-11-33(12-16(2)36(15)24(37)19-9-18-14-38-8-7-35(18)32-19)22-5-6-29-23(31-22)20-10-30-21-4-3-17(13-34(20)21)25(26,27)28/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3/t15-,16+
InChIKeyKMMDCRQLKHRTFH-IYBDPMFKSA-N
MW526.52 g/mol
LogP3.28
Rot. Bonds3

About 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone

6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 139344840) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID139344840
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)c1cc2n(n1)CCOC2
InChIInChI=1S/C25H25F3N8O2/c1-15-11-33(12-16(2)36(15)24(37)19-9-18-14-38-8-7-35(18)32-19)22-5-6-29-23(31-22)20-10-30-21-4-3-17(13-34(20)21)25(26,27)28/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3/t15-,16+
InChIKeyKMMDCRQLKHRTFH-IYBDPMFKSA-N
XLogP3.28
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 139344840) is 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)c1cc2n(n1)CCOC2.
What is the InChIKey of 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is KMMDCRQLKHRTFH-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-15-11-33(12-16(2)36(15)24(37)19-9-18-14-38-8-7-35(18)32-19)22-5-6-29-23(31-22)20-10-30-21-4-3-17(13-34(20)21)25(26,27)28/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3/t15-,16+.
What are the key properties of 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 526.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 139344840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).